(Z)-5-(2-Ethyl-2-(2-oxo-6-(8-(trifluoromethyl)naphthalen-2-yl)-1,2-dihydropyridin-3-yl)butylidene)oxazolidine-2,4-dione

ID: ALA4784048

PubChem CID: 137487319

Max Phase: Preclinical

Molecular Formula: C25H21F3N2O4

Molecular Weight: 470.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(/C=C1\OC(=O)NC1=O)(CC)c1ccc(-c2ccc3cccc(C(F)(F)F)c3c2)[nH]c1=O

Standard InChI:  InChI=1S/C25H21F3N2O4/c1-3-24(4-2,13-20-22(32)30-23(33)34-20)18-10-11-19(29-21(18)31)15-9-8-14-6-5-7-17(16(14)12-15)25(26,27)28/h5-13H,3-4H2,1-2H3,(H,29,31)(H,30,32,33)/b20-13-

Standard InChI Key:  RUJZKJQVXZHAGH-MOSHPQCFSA-N

Molfile:  

 
     RDKit          2D

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    8.9539   -9.9920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4784048

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.45

Molecular Weight (Monoisotopic): 470.1453

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 88.26

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.15

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.45

References

1. Zhang X,Zhu B,Guo L,Bakaj I,Rankin M,Ho G,Kauffman J,Lee SP,Norquay L,Macielag MJ.  (2021)  Discovery of a Novel Series of Pyridone-Based EP3 Antagonists for the Treatment of Type 2 Diabetes.,  12  (3): [PMID:33738072] [10.1021/acsmedchemlett.0c00667]

Source

Source(1):

• Scientific Literature